N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide

C17H29N3O2S — CID 119033190

IUPACN-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(C)NCCCN2CCCC2)cc1
InChIInChI=1S/C17H29N3O2S/c1-3-23(21,22)19-17-9-7-16(8-10-17)15(2)18-11-6-14-20-12-4-5-13-20/h7-10,15,18-19H,3-6,11-14H2,1-2H3
InChIKeyKMBOBSDAXQKLTR-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.58
Rot. Bonds9

About N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide

N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide (PubChem CID 119033190) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide
PubChem CID119033190
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC NameN-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(C)NCCCN2CCCC2)cc1
InChIInChI=1S/C17H29N3O2S/c1-3-23(21,22)19-17-9-7-16(8-10-17)15(2)18-11-6-14-20-12-4-5-13-20/h7-10,15,18-19H,3-6,11-14H2,1-2H3
InChIKeyKMBOBSDAXQKLTR-UHFFFAOYSA-N
XLogP2.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide (CID 119033190) is N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C(C)NCCCN2CCCC2)cc1.
What is the InChIKey of N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide?
The InChIKey is KMBOBSDAXQKLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-3-23(21,22)19-17-9-7-16(8-10-17)15(2)18-11-6-14-20-12-4-5-13-20/h7-10,15,18-19H,3-6,11-14H2,1-2H3.
What are the key properties of N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide?
N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide has a molecular weight of 339.51 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 119033190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).